4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile

C15H21N2O+ — CID 826411

IUPAC4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile
SMILESCOc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1
InChIInChI=1S/C15H21N2O/c1-17(2)10-8-15(12-16,9-11-17)13-4-6-14(18-3)7-5-13/h4-7H,8-11H2,1-3H3/q+1
InChIKeyJAOZAISFSFYQKX-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.33
Rot. Bonds2

About 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile

4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile (PubChem CID 826411) has the molecular formula C15H21N2O+ and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile
PubChem CID826411
Molecular FormulaC15H21N2O+
Molecular Weight245.35 g/mol
Exact Mass245.16
IUPAC Name4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile
SMILESCOc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1
InChIInChI=1S/C15H21N2O/c1-17(2)10-8-15(12-16,9-11-17)13-4-6-14(18-3)7-5-13/h4-7H,8-11H2,1-3H3/q+1
InChIKeyJAOZAISFSFYQKX-UHFFFAOYSA-N
XLogP2.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile (CID 826411) is 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile is COc1ccc(C2(C#N)CC[N+](C)(C)CC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile?
The InChIKey is JAOZAISFSFYQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N2O/c1-17(2)10-8-15(12-16,9-11-17)13-4-6-14(18-3)7-5-13/h4-7H,8-11H2,1-3H3/q+1.
What are the key properties of 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile?
4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile has a molecular weight of 245.35 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-1,1-dimethylpiperidin-1-ium-4-carbonitrile is sourced from PubChem (CID 826411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).